N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide

C23H17F3N4O3 — CID 90039976

IUPACN-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide
SMILESO=C(NC1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21)c1cccc2[nH]cnc12
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)33-15-8-6-14(7-9-15)22(10-12-32-18-5-2-11-27-20(18)22)30-21(31)16-3-1-4-17-19(16)29-13-28-17/h1-9,11,13H,10,12H2,(H,28,29)(H,30,31)
InChIKeyTZXYSPKDRMTXBN-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.31
Rot. Bonds4

About N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide

N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 90039976) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide
PubChem CID90039976
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC NameN-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide
SMILESO=C(NC1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21)c1cccc2[nH]cnc12
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)33-15-8-6-14(7-9-15)22(10-12-32-18-5-2-11-27-20(18)22)30-21(31)16-3-1-4-17-19(16)29-13-28-17/h1-9,11,13H,10,12H2,(H,28,29)(H,30,31)
InChIKeyTZXYSPKDRMTXBN-UHFFFAOYSA-N
XLogP4.31
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide (CID 90039976) is N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide is O=C(NC1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21)c1cccc2[nH]cnc12.
What is the InChIKey of N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is TZXYSPKDRMTXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c24-23(25,26)33-15-8-6-14(7-9-15)22(10-12-32-18-5-2-11-27-20(18)22)30-21(31)16-3-1-4-17-19(16)29-13-28-17/h1-9,11,13H,10,12H2,(H,28,29)(H,30,31).
What are the key properties of N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide?
N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 90039976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).